Workshop Overview
The course introduced the basic concepts of chemical screening to researchers working in a wide range of life-science backgrounds. The trainers outlined each step in the chemical screening process, provided useful resource links, and ran short practical demonstrations. There was a focus on open-access resources and software (such as ChEMBL, PubChem, ZINC and KNIME). Sessions delivered by industry representatives provided explanations of the challenges faced by ‘big pharma’, important criteria to consider in assay validation and solutions to finding suitable targets in a cost-effective manner. This workshop also introduced UniChem a tool developed by BioMedBridges, for creating cross-references for chemical structure identifiers.
Chemical Screening Resources
The following pages contain useful information taken from the Living Document.
Questions on Chemical Representation
Questions on Virtual Screening
Questions on Shaping Screening Files
Programme
| Time | Topic | Trainer |
|---|---|---|
| Day 1 - Monday, 14 October 2013 | ||
| 12:00 | Registration & Lunch | |
| 13:30 | Welcome and determining expectations | Tom Hancocks |
| 14:00 | Introduction to ChEMBL | Anne Hersey |
| 14:30 | Applying ChEMBL in target analysis – practical session | Anne Hersey, Jon Chambers |
| 15:30 | Break | |
| 16:00 | Potential and applications of ZINC – practical session | John Irwin |
| 17:30 | Delegate poster session | |
| 18:30 | Evening meal at EMBL | |
| Day 2 - Tuesday, 15 October 2013 | ||
| 09:00 | Navigation in Chemistry Space towards Biological Activity | Peter Ertl |
| 09:30 | Chemical representation and “hit-likeness” | George Papadatos |
| 10:30 | Break | |
| 11:00 | Designing focused libraries | Steffen Renner |
| 11:30 | Library design – practical session | George Papadatos |
| 12:30 | Lunch | |
| 13:30 | Virtual screening | Anna Linusson |
| 14:15 | Assay validation, performance and quality control | David Murray |
| 15:00 | Break | |
| 15:30 | Screening work flow | Joe Lewis |
| 16:30 | Tour of chemical biology facilities at EMBL-Heidelberg | |
| 17:00 | Transport to Heidelberg Town Centre | |
| 19:00 | Course dinner in Heidelberg | |
| Day 3 - Wednesday, 16 October 2013 | ||
| 09:30 | Aggregation | John Irwin |
| 09:30 | Molecular Docking | John Irwin |
| 11:00 | Break | |
| 11:30 | Shaping a Screening File for Effective Lead Discovery: New Concepts | Jeremy Everett |
| 12:30 | Lunch | |
| 13:30 | Close of course | |
Living Document
The Living Document created during the course can be viewed as a Google Doc: Computational Aspects of HTS Living Document
Slides
The slides used as part of the course have been uploaded onto this webpage for reference.
